Navigation

HEAS Data Platform · Materials Science Database

YMgGe2

Alexandria ALEX

Alex-ID: agm005752544 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
YMgGe2
Alex-ID
agm005752544
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
342.05
ų
Cell a
3.8674
Å
Cell b
8.0577
Å
Cell c
10.9765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMgGe2
Y
4.00 · 25.0%
Mg
4.00 · 25.0%
Ge
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.4819
eV/atom
Corrected total energy
-76.8804
eV
Raw total energy
-76.8804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
6.3119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_469_spg62

Decomposition

Y3Ge4 Y3Ge5 Mg2Ge

Computed at

2023-07-12 06:22:58.633684

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752544).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005752544
data_agm005752544
_cell_length_a     3.86737
_cell_length_b     8.05766
_cell_length_c     10.97649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.04926
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.75000 0.87985 0.14821 1.00000
  Y2 Y 0.25000 0.12015 0.85179 1.00000
  Y3 Y 0.75000 0.37985 0.35179 1.00000
  Y4 Y 0.25000 0.62015 0.64821 1.00000
  Mg1 Mg 0.25000 0.48648 0.10412 1.00000
  Mg2 Mg 0.25000 0.98648 0.39588 1.00000
  Mg3 Mg 0.75000 0.51352 0.89588 1.00000
  Mg4 Mg 0.75000 0.01352 0.60412 1.00000
  Ge1 Ge 0.75000 0.83347 0.80344 1.00000
  Ge2 Ge 0.25000 0.16653 0.19656 1.00000
  Ge3 Ge 0.75000 0.33347 0.69656 1.00000
  Ge4 Ge 0.25000 0.66653 0.30344 1.00000
  Ge5 Ge 0.75000 0.74281 0.45350 1.00000
  Ge6 Ge 0.25000 0.75719 0.95350 1.00000
  Ge7 Ge 0.75000 0.24281 0.04650 1.00000
  Ge8 Ge 0.25000 0.25719 0.54650 1.00000
Get direct link